Re: [SIESTA-L] old pseudopotential- siesta needs a newer version ERROR message in siesta

Dear Gleb, I think you need the newer viersion of Atom to regenerate your pseudopotential. Cheers Jiawang 2009/6/24 Gleb Ganeline > Greetings, Siesta users! > > Does anyone know how to deal with "You are using an old psedopotential > file. Siesta needs a newer version." error message? I am usi

Re: [SIESTA-L] old pseudopotential- siesta needs a newer versionERROR message in siesta

Hi Gleb, I too used to get the same error when I was generating GGA pseudo for gold atom and then figured out it was a formatting error. For ex., this input will generate pseudopotential but siesta will spit out the error -- # # Au # pg Au tm2

[SIESTA-L] calculation of crystal orbital overlap population?

Dear list members, can anyone suggest a simple way for the calculation of the crystal orbital overlap population and construction of COOP plots? I suppose the starting point should be to set the WriteMullikenPop parameter to 3. Thank you in advance. Regards, Kyriakos.

[SIESTA-L] Tips for symmetry?

Hi all, Does anyone have any tips for getting better symmetry for geometry optimizations/relaxations (MD.typeofrun CG). Right now my relaxations are symmetric only to the second or third decimal place, but I would like much better symmetry (like to the 6th decimal place). I have tried making the

Re: [SIESTA-L] Tips for symmetry?

Ben, Your symmetry is probably not being broken by numerical noise, which is all that those tolerances will affect, but rather by the real-space mesh, i.e. the "eggbox effect." Increase the mesh cutoff to reduce the symmetry breaking. Even better, especially if your system has the symmetry of th